(1S,5R)-N-(2,5-dimethylphenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 751590
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)Nc2c(ccc(c2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C22H28N4O/c1-16-5-6-17(2)21(10-16)24-22(27)26-14-19-7-8-20(26)15-25(13-19)12-18-4-3-9-23-11-18/h3-6,9-11,19-20H,7-8,12-15H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: RLMXCLQUTLHRSH-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2,5-dimethylphenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2,5-dimethylphenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2,5-dimethylphenyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.569886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9153226
• LogD (pH = 7.4): 2.663672
• Log P: 3.2756119
• Molar Refractivity: 109.8007 cm^3
• Polarizability: 41.53009 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -2.71